1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase ID: 457330
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1OC)OC)CC
• InChI: InChI=1S/C22H32N4O3/c1-5-26(6-2)22(27)16-8-7-11-25(14-16)15-17-13-23-24-21(17)19-10-9-18(28-3)12-20(19)29-4/h9-10,12-13,16H,5-8,11,14-15H2,1-4H3,(H,23,24)
• InChIKey: VOVOVZUFWRNSMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• Synonyms: 1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5212956
• LogD (pH = 7.4): 1.177296
• Log P: 2.5196033
• Molar Refractivity: 115.3194 cm^3
• Polarizability: 45.382835 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -2.99
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 4